[(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol

C10H15FO5 — CID 10657315

IUPAC[(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
SMILESCOCO[C@@H]1CC(CO)=C(F)[C@H]2OCO[C@H]21
InChIInChI=1S/C10H15FO5/c1-13-4-14-7-2-6(3-12)8(11)10-9(7)15-5-16-10/h7,9-10,12H,2-5H2,1H3/t7-,9+,10-/m1/s1
InChIKeyNPQQWIMGTNEVHE-FKTZTGRPSA-N
MW234.22 g/mol
LogP0.34
Rot. Bonds4

About [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol

[(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol (PubChem CID 10657315) has the molecular formula C10H15FO5 and a molecular weight of 234.22 g/mol. Its IUPAC name is [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
PubChem CID10657315
Molecular FormulaC10H15FO5
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name[(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
SMILESCOCO[C@@H]1CC(CO)=C(F)[C@H]2OCO[C@H]21
InChIInChI=1S/C10H15FO5/c1-13-4-14-7-2-6(3-12)8(11)10-9(7)15-5-16-10/h7,9-10,12H,2-5H2,1H3/t7-,9+,10-/m1/s1
InChIKeyNPQQWIMGTNEVHE-FKTZTGRPSA-N
XLogP0.34
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 171396593
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CID 10608736
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CID 10490479
CID 10490479
CID 155615836
CID 155615836
CID 170719636
CID 170719636
CID 176752004
CID 176752004
CID 177760129
CID 177760129
CID 10539526
CID 10539526
CID 10683009
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CID 10912134
CID 10912134

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol (CID 10657315) is [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol is COCO[C@@H]1CC(CO)=C(F)[C@H]2OCO[C@H]21.
What is the InChIKey of [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The InChIKey is NPQQWIMGTNEVHE-FKTZTGRPSA-N. The full InChI is InChI=1S/C10H15FO5/c1-13-4-14-7-2-6(3-12)8(11)10-9(7)15-5-16-10/h7,9-10,12H,2-5H2,1H3/t7-,9+,10-/m1/s1.
What are the key properties of [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
[(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol has a molecular weight of 234.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 10657315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).